3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile

C16H22N2O — CID 116912818

IUPAC3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile
SMILESCCCc1ccc(C(N(C)C)C2(C#N)COC2)cc1
InChIInChI=1S/C16H22N2O/c1-4-5-13-6-8-14(9-7-13)15(18(2)3)16(10-17)11-19-12-16/h6-9,15H,4-5,11-12H2,1-3H3
InChIKeyGFFSKFMWOYLDTH-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.78
Rot. Bonds5

About 3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile

3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile (PubChem CID 116912818) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile
PubChem CID116912818
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile
SMILESCCCc1ccc(C(N(C)C)C2(C#N)COC2)cc1
InChIInChI=1S/C16H22N2O/c1-4-5-13-6-8-14(9-7-13)15(18(2)3)16(10-17)11-19-12-16/h6-9,15H,4-5,11-12H2,1-3H3
InChIKeyGFFSKFMWOYLDTH-UHFFFAOYSA-N
XLogP2.78
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)oxetan-3-yl]-N,N-dimethyl-1-(4-propylphenyl)methanamine
CID 116913035
1-[dimethylamino-(4-propylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116912063
3-[dimethylamino-(2,4,5-trimethylphenyl)methyl]oxetane-3-carbonitrile
CID 116912834
3-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]oxetane-3-carbonitrile
CID 116912820
1-[3-(aminomethyl)oxetan-3-yl]-1-(4-ethylphenyl)-N,N-dimethylmethanamine
CID 116913020
dimethylamino-(4-propylphenyl)methanethiol
CID 116909375
2-amino-2-(4-propylphenyl)acetonitrile
CID 90203158
3-[dimethylamino-(1-methylindol-3-yl)methyl]oxetane-3-carbonitrile
CID 116912830
N,N-dimethyl-1-[[1-(4-propylphenyl)ethylamino]methyl]cyclopentan-1-amine
CID 83108390
1,2-bis(4-propylphenyl)ethane-1,2-dithiol
CID 101102622
1-[ethylamino-(4-propylphenyl)methyl]-N,N-dimethylcyclopentan-1-amine
CID 79058158
3-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248125

Frequently Asked Questions

What is the IUPAC name of 3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile (CID 116912818) is 3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile is CCCc1ccc(C(N(C)C)C2(C#N)COC2)cc1.
What is the InChIKey of 3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile?
The InChIKey is GFFSKFMWOYLDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-5-13-6-8-14(9-7-13)15(18(2)3)16(10-17)11-19-12-16/h6-9,15H,4-5,11-12H2,1-3H3.
What are the key properties of 3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile?
3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethylamino-(4-propylphenyl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116912818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).